Feature/SOF-7776 WFN #98
Open
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| x0(1)=0.0, x0(2)=0.0, x0(3)=0.0, ! line origin (alat units) | ||
| e1(1)=0.0, e1(2)=0.0, e1(3)=1.0, ! direction along z (alat units) | ||
| nx = 200 ! samples along the line | ||
| / |
Member
There was a problem hiding this comment.
Check formatting for other pp files and match
| # ---------------------------------------------------------------- # | ||
| import json | ||
|
|
||
| from munch import Munch |
Member
There was a problem hiding this comment.
Let's explain why this is needed and put a task to remove the use of it
| flavorName: plot_wavefunction | ||
| name: plot WFN | ||
| results: | ||
| - name: potential_profile |
|
|
||
| # Create potential_profile JSON for platform rendering | ||
| wavefunction_data = { | ||
| "name": "potential_profile", |
| results: | ||
| - file_content | ||
| - 'workflow:pyml_predict' | ||
| - potential_profile |
| execName: python | ||
| flavorName: extract_bands_fermi | ||
| name: extract_bands_fermi | ||
| flowchartId: extract-band-fermi |
Member
There was a problem hiding this comment.
extract-bands-fermi? here and below
| prefix = '__prefix__' | ||
| plot_num = 7 | ||
| kpoint = 1 | ||
| kband = {% raw %}{{ KBAND_VALUE }}{% endraw %} |
Member
There was a problem hiding this comment.
We can set default value to 1
| } | ||
|
|
||
| # Print to STDOUT for subsequent assignment unit | ||
| print(json.dumps(result, indent=4)) |
Member
There was a problem hiding this comment.
This should not be template, it can be an assignment unit or split into multiple assignment units
| } | ||
|
|
||
| # Print JSON to STDOUT (will be captured as potential_profile result) | ||
| print(json.dumps(wavefunction_data, indent=2)) |
Member
There was a problem hiding this comment.
Remove 33-49 - it should be defined as a separate property
| # # | ||
| # ------------------------------------------------------------------ # | ||
|
|
||
| munch==2.5.0 |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
No description provided.